1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone

C21H26N2O3S — CID 133473314

IUPAC1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(NC2CN(Cc3ccccc3)CC2C)c1
InChIInChI=1S/C21H26N2O3S/c1-15-12-23(13-17-7-5-4-6-8-17)14-20(15)22-19-11-18(16(2)24)9-10-21(19)27(3,25)26/h4-11,15,20,22H,12-14H2,1-3H3
InChIKeyIRQWIKBAOCLEBH-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone

1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone (PubChem CID 133473314) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone
PubChem CID133473314
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(NC2CN(Cc3ccccc3)CC2C)c1
InChIInChI=1S/C21H26N2O3S/c1-15-12-23(13-17-7-5-4-6-8-17)14-20(15)22-19-11-18(16(2)24)9-10-21(19)27(3,25)26/h4-11,15,20,22H,12-14H2,1-3H3
InChIKeyIRQWIKBAOCLEBH-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-[4-methylsulfonyl-3-[(2,2,5,5-tetramethyloxolan-3-yl)amino]phenyl]ethanone
CID 133463572
[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-nitrophenyl]methanol
CID 133473258
6-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-N-ethylpyridine-3-carboxamide
CID 133473284
1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 133473353
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
3-[[[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]amino]methyl]-N-methylbenzamide
CID 98873287
N-[3-[[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]amino]phenyl]acetamide
CID 68964157
N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide
CID 97055469
N-[4-[2-[[(3R,4S)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide
CID 97055470

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone (CID 133473314) is 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone is CC(=O)c1ccc(S(C)(=O)=O)c(NC2CN(Cc3ccccc3)CC2C)c1.
What is the InChIKey of 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone?
The InChIKey is IRQWIKBAOCLEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-12-23(13-17-7-5-4-6-8-17)14-20(15)22-19-11-18(16(2)24)9-10-21(19)27(3,25)26/h4-11,15,20,22H,12-14H2,1-3H3.
What are the key properties of 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone?
1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone has a molecular weight of 386.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone is sourced from PubChem (CID 133473314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).